Compound Detail

CHEMBL4764604

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@@]1(OC(=O)CCNC(=S)NC(=O)c2cccs2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4764604
Phase	Preclinical
Structure Type	MOL
InChI Key	CXOYUICXJLHQBL-LJAQVGFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.7

MW (Da)

3.39

ALogP

HBA

HBD

128.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hep 3B2 CHEMBL4296437	IC50	7.66	7.66	22.0	1
A549 CHEMBL392	IC50	7.09	7.09	80.6	1
KB CHEMBL398	IC50	6.36	6.36	433.0	1
Unchecked CHEMBL612545	IC50	6.34	6.34	454.8	1
MCF7 CHEMBL387	IC50	6.15	6.15	703.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hep 3B2	IC50	=	22.0	nM	7.66	Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af...	31881457
A549	IC50	=	80.6	nM	7.09	Cytotoxicity against human A549 cells assessed as growth inhibition measured aft...	31881457
KB	IC50	=	433.0	nM	6.36	Cytotoxicity against human KB cells assessed as growth inhibition measured after...	31881457
Unchecked	IC50	=	454.8	nM	6.34	Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a...	31881457
MCF7	IC50	=	703.0	nM	6.15	Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft...	31881457

PubMed	DOI	Target Context	# Activities
31881457	10.1016/j.ejmech.2019.111971	Hep 3B2	1
31881457	10.1016/j.ejmech.2019.111971	MCF7	1
31881457	10.1016/j.ejmech.2019.111971	A549	1
31881457	10.1016/j.ejmech.2019.111971	KB	1
31881457	10.1016/j.ejmech.2019.111971	MDA-MB-231	1
31881457	10.1016/j.ejmech.2019.111971	Unchecked	1

Data from ChEMBL 36 via Core Engine